ChemSpider 2D Image | (3S,3'S,5R,5'R,6R)-3',5-Dihydroxy-5,6-dihydro-3,6-epoxy-beta,kappa-caroten-6'-one | C40H56O4

(3S,3'S,5R,5'R,6R)-3',5-Dihydroxy-5,6-dihydro-3,6-epoxy-β,κ-caroten-6'-one

  • Molecular FormulaC40H56O4
  • Average mass600.870 Da
  • Monoisotopic mass600.417847 Da
  • ChemSpider ID9909407

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3S,3'S,5R,5'R,6R)-3',5-Dihydroxy-5,6-dihydro-3,6-epoxy-β,κ-caroten-6'-one [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6R)-3',5-Dihydroxy-5,6-dihydro-3,6-époxy-β,κ-carotén-6'-one [French] [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6R)-3',5-Dihydroxy-5,6-dihydro-3,6-epoxy-β,κ-carotin-6'-on [German] [ACD/IUPAC Name]
β,κ-Caroten-6'-one, 3,6-epoxy-5,6-dihydro-3',5-dihydroxy-, (3S,3'S,5R,5'R,6R)- [ACD/Index Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1S,2R,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
(3S,5R,6R,3'S,5'R)-3,6-Epoxy-5,3'-dihydroxy-5,6-dihydro-β,κ-caroten-6'-one
5-Hydroxycapsanthin-3,6-epoxide
Capsanthin 3,6-epoxide
Capsanthin-3,6-epoxide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 711.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 118.8±6.0 kJ/mol
Flash Point: 209.3±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 187.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 381544.63
ACD/KOC (pH 5.5): 344225.72
ACD/LogD (pH 7.4): 7.65
ACD/BCF (pH 7.4): 381544.63
ACD/KOC (pH 7.4): 344225.72
Polar Surface Area: 67 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 571.2±3.0 cm3

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